NovoMag Database

Material:

Cr₂S₃

ID:

MMD-3733

Explore database:

Compounds with the same formula: Cr₂S₃ (4 entries found)

Compounds with the same elements: Cr-S (16 entries found)

Space group:

Crystal system	trigonal
Space group number	143
Hermann-Mauguin	P3
Hall	P 3
Point group	3

Structure data:

Normalized formula	Cr₂S₃
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	12
Structure search	MP

Lattice parameters:

a (Å)	5.9538
b (Å)	5.9538
c (Å)	10.9427
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	335.923
Density (g/cm³)	3.958

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-689.2 meV/atom
Formation energy above hull	24.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₂S₃	4 entries found
Compounds with the same elements: Cr-S	16 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	20.06 μ_B/cell
Averaged magnetic moment	1.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.70 T (= 557.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Cr	1b	0.333333	0.666667	0.257944	1.57	.	.
2	Cr	1b	0.333333	0.666667	0.988771	2.57	.	.
3	Cr	1a	0.000000	0.000000	0.004553	2.60	.	.
4	Cr	1c	0.666667	0.333333	0.748856	1.50	.	.
5	Cr	1c	0.666667	0.333333	0.494990	2.45	.	.
6	Cr	1b	0.333333	0.666667	0.504830	2.36	.	.
7	Cr	1a	0.000000	0.000000	0.500321	2.56	.	.
8	Cr	1c	0.666667	0.333333	0.005089	2.52	.	.
9	S	3d	0.992396	0.662538	0.620226	-0.05	.	.
10	S	3d	0.657108	0.986489	0.122104	-0.06	.	.
11	S	3d	0.664268	0.670533	0.379440	-0.05	.	.
12	S	3d	0.670142	0.007604	0.620226	-0.05	.	.
13	S	3d	0.329381	0.342892	0.122104	-0.06	.	.
14	S	3d	0.006265	0.335732	0.379440	-0.05	.	.
15	S	3d	0.329467	0.993735	0.379440	-0.05	.	.
16	S	3d	0.990687	0.326266	0.876445	-0.05	.	.
17	S	3d	0.337462	0.329858	0.620226	-0.05	.	.
18	S	3d	0.013511	0.670619	0.122104	-0.06	.	.
19	S	3d	0.335578	0.009313	0.876445	-0.05	.	.
20	S	3d	0.673734	0.664422	0.876445	-0.05	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Cr	1b	2	Cr	1b	2.95	.
1	Cr	1b	3	Cr	1a	4.42	.
1	Cr	1b	4	Cr	1c	6.38	.
1	Cr	1b	5	Cr	1c	4.31	.
1	Cr	1b	6	Cr	1b	2.70	.
1	Cr	1b	7	Cr	1a	4.34	.
1	Cr	1b	8	Cr	1c	4.41	.
1	Cr	1b	9	S	3d	4.45	.
1	Cr	1b	10	S	3d	2.43	.
1	Cr	1b	11	S	3d	2.37	.
1	Cr	1b	12	S	3d	4.45	.
1	Cr	1b	13	S	3d	2.43	.
1	Cr	1b	14	S	3d	2.37	.
1	Cr	1b	15	S	3d	2.37	.
1	Cr	1b	16	S	3d	4.64	.
1	Cr	1b	17	S	3d	4.45	.
1	Cr	1b	18	S	3d	2.43	.
1	Cr	1b	19	S	3d	4.64	.
1	Cr	1b	20	S	3d	4.64	.
2	Cr	1b	3	Cr	1a	3.44	.
2	Cr	1b	4	Cr	1c	4.33	.
2	Cr	1b	5	Cr	1c	6.40	.
2	Cr	1b	6	Cr	1b	5.30	.
2	Cr	1b	7	Cr	1a	6.35	.
2	Cr	1b	8	Cr	1c	3.44	.
2	Cr	1b	9	S	3d	4.51	.
2	Cr	1b	10	S	3d	2.41	.
2	Cr	1b	11	S	3d	4.70	.
2	Cr	1b	12	S	3d	4.51	.
2	Cr	1b	13	S	3d	2.41	.
2	Cr	1b	14	S	3d	4.70	.
2	Cr	1b	15	S	3d	4.70	.
2	Cr	1b	16	S	3d	2.38	.
2	Cr	1b	17	S	3d	4.51	.
2	Cr	1b	18	S	3d	2.41	.
2	Cr	1b	19	S	3d	2.38	.
2	Cr	1b	20	S	3d	2.38	.
3	Cr	1a	4	Cr	1c	4.43	.
3	Cr	1a	5	Cr	1c	6.37	.
3	Cr	1a	6	Cr	1b	6.46	.
3	Cr	1a	7	Cr	1a	5.43	.
3	Cr	1a	8	Cr	1c	3.44	.
3	Cr	1a	9	S	3d	4.65	.
3	Cr	1a	10	S	3d	2.38	.
3	Cr	1a	11	S	3d	4.56	.
3	Cr	1a	12	S	3d	4.65	.
3	Cr	1a	13	S	3d	2.38	.
3	Cr	1a	14	S	3d	4.56	.
3	Cr	1a	15	S	3d	4.56	.
3	Cr	1a	16	S	3d	2.42	.
3	Cr	1a	17	S	3d	4.65	.
3	Cr	1a	18	S	3d	2.38	.
3	Cr	1a	19	S	3d	2.42	.
3	Cr	1a	20	S	3d	2.42	.
4	Cr	1c	5	Cr	1c	2.78	.
4	Cr	1c	6	Cr	1b	4.35	.
4	Cr	1c	7	Cr	1a	4.38	.
4	Cr	1c	8	Cr	1c	2.80	.
4	Cr	1c	9	S	3d	2.40	.
4	Cr	1c	10	S	3d	4.56	.
4	Cr	1c	11	S	3d	4.52	.
4	Cr	1c	12	S	3d	2.40	.
4	Cr	1c	13	S	3d	4.56	.
4	Cr	1c	14	S	3d	4.52	.
4	Cr	1c	15	S	3d	4.52	.
4	Cr	1c	16	S	3d	2.40	.
4	Cr	1c	17	S	3d	2.40	.
4	Cr	1c	18	S	3d	4.56	.
4	Cr	1c	19	S	3d	2.40	.
4	Cr	1c	20	S	3d	2.40	.
5	Cr	1c	6	Cr	1b	3.44	.
5	Cr	1c	7	Cr	1a	3.44	.
5	Cr	1c	8	Cr	1c	5.36	.
5	Cr	1c	9	S	3d	2.38	.
5	Cr	1c	10	S	3d	4.56	.
5	Cr	1c	11	S	3d	2.38	.
5	Cr	1c	12	S	3d	2.38	.
5	Cr	1c	13	S	3d	4.56	.
5	Cr	1c	14	S	3d	2.38	.
5	Cr	1c	15	S	3d	2.38	.
5	Cr	1c	16	S	3d	4.61	.
5	Cr	1c	17	S	3d	2.38	.
5	Cr	1c	18	S	3d	4.56	.
5	Cr	1c	19	S	3d	4.61	.
5	Cr	1c	20	S	3d	4.61	.
6	Cr	1b	7	Cr	1a	3.44	.
6	Cr	1b	8	Cr	1c	6.46	.
6	Cr	1b	9	S	3d	2.38	.
6	Cr	1b	10	S	3d	4.61	.
6	Cr	1b	11	S	3d	2.39	.
6	Cr	1b	12	S	3d	2.38	.
6	Cr	1b	13	S	3d	4.61	.
6	Cr	1b	14	S	3d	2.39	.
6	Cr	1b	15	S	3d	2.39	.
6	Cr	1b	16	S	3d	4.55	.
6	Cr	1b	17	S	3d	2.38	.
6	Cr	1b	18	S	3d	4.61	.
6	Cr	1b	19	S	3d	4.55	.
6	Cr	1b	20	S	3d	4.55	.
7	Cr	1a	8	Cr	1c	6.42	.
7	Cr	1a	9	S	3d	2.38	.
7	Cr	1a	10	S	3d	4.60	.
7	Cr	1a	11	S	3d	2.38	.
7	Cr	1a	12	S	3d	2.38	.
7	Cr	1a	13	S	3d	4.60	.
7	Cr	1a	14	S	3d	2.38	.
7	Cr	1a	15	S	3d	2.38	.
7	Cr	1a	16	S	3d	4.56	.
7	Cr	1a	17	S	3d	2.38	.
7	Cr	1a	18	S	3d	4.60	.
7	Cr	1a	19	S	3d	4.56	.
7	Cr	1a	20	S	3d	4.56	.
8	Cr	1c	9	S	3d	4.64	.
8	Cr	1c	10	S	3d	2.41	.
8	Cr	1c	11	S	3d	4.57	.
8	Cr	1c	12	S	3d	4.64	.
8	Cr	1c	13	S	3d	2.41	.
8	Cr	1c	14	S	3d	4.57	.
8	Cr	1c	15	S	3d	4.57	.
8	Cr	1c	16	S	3d	2.41	.
8	Cr	1c	17	S	3d	4.64	.
8	Cr	1c	18	S	3d	2.41	.
8	Cr	1c	19	S	3d	2.41	.
8	Cr	1c	20	S	3d	2.41	.
9	S	3d	10	S	3d	6.42	.
9	S	3d	11	S	3d	3.29	.
9	S	3d	12	S	3d	3.38	.
9	S	3d	13	S	3d	6.42	.
9	S	3d	14	S	3d	3.30	.
9	S	3d	15	S	3d	3.30	.
9	S	3d	16	S	3d	3.44	.
9	S	3d	17	S	3d	3.38	.
9	S	3d	18	S	3d	5.45	.
9	S	3d	19	S	3d	3.48	.
9	S	3d	20	S	3d	3.39	.
10	S	3d	11	S	3d	3.40	.
10	S	3d	12	S	3d	5.45	.
10	S	3d	13	S	3d	3.32	.
10	S	3d	14	S	3d	3.50	.
10	S	3d	15	S	3d	3.44	.
10	S	3d	16	S	3d	3.35	.
10	S	3d	17	S	3d	6.42	.
10	S	3d	18	S	3d	3.32	.
10	S	3d	19	S	3d	3.34	.
10	S	3d	20	S	3d	3.33	.
11	S	3d	12	S	3d	3.30	.
11	S	3d	13	S	3d	3.44	.
11	S	3d	14	S	3d	3.39	.
11	S	3d	15	S	3d	3.39	.
11	S	3d	16	S	3d	6.40	.
11	S	3d	17	S	3d	3.30	.
11	S	3d	18	S	3d	3.50	.
11	S	3d	19	S	3d	6.42	.
11	S	3d	20	S	3d	5.44	.
12	S	3d	13	S	3d	6.42	.
12	S	3d	14	S	3d	3.29	.
12	S	3d	15	S	3d	3.30	.
12	S	3d	16	S	3d	3.39	.
12	S	3d	17	S	3d	3.38	.
12	S	3d	18	S	3d	6.42	.
12	S	3d	19	S	3d	3.44	.
12	S	3d	20	S	3d	3.48	.
13	S	3d	14	S	3d	3.40	.
13	S	3d	15	S	3d	3.50	.
13	S	3d	16	S	3d	3.33	.
13	S	3d	17	S	3d	5.45	.
13	S	3d	18	S	3d	3.32	.
13	S	3d	19	S	3d	3.35	.
13	S	3d	20	S	3d	3.34	.
14	S	3d	15	S	3d	3.39	.
14	S	3d	16	S	3d	5.44	.
14	S	3d	17	S	3d	3.30	.
14	S	3d	18	S	3d	3.44	.
14	S	3d	19	S	3d	6.40	.
14	S	3d	20	S	3d	6.42	.
15	S	3d	16	S	3d	6.42	.
15	S	3d	17	S	3d	3.29	.
15	S	3d	18	S	3d	3.40	.
15	S	3d	19	S	3d	5.44	.
15	S	3d	20	S	3d	6.40	.
16	S	3d	17	S	3d	3.48	.
16	S	3d	18	S	3d	3.34	.
16	S	3d	19	S	3d	3.38	.
16	S	3d	20	S	3d	3.38	.
17	S	3d	18	S	3d	6.42	.
17	S	3d	19	S	3d	3.39	.
17	S	3d	20	S	3d	3.44	.
18	S	3d	19	S	3d	3.33	.
18	S	3d	20	S	3d	3.35	.
19	S	3d	20	S	3d	3.38	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Cr2S3

ID:

MMD-3733

Explore database:

Compounds with the same formula: Cr2S3 (4 entries found)

Compounds with the same elements: Cr-S (16 entries found)

Space group:

Crystal system

trigonal

Space group number

143

Hermann-Mauguin

P3

Hall

P 3

Point group

3

Structure data:

Normalized formula

Cr2S3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

5.9538

b (Å)

5.9538

c (Å)

10.9427

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

335.923

Density (g/cm3)

3.958

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-689.2 meV/atom

Formation energy above hull

24.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr2S3

4 entries found

Compounds with the same elements: Cr-S

16 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.06 μB/cell

Averaged magnetic moment

1.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.70 T (= 557.0 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Cr₂S₃

Compounds with the same formula: Cr₂S₃ (4 entries found)

Cr₂S₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₂S₃

20.06 μ_B/cell

1.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.70 T (= 557.0 emu/cm³)

Curie temperature, T_C